(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde

C15H22O2 — CID 162908835

IUPAC(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@]2(C)C(=O)CC=C(C=O)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,9-11,13H,5-8H2,1-3H3/t11-,13+,15-/m1/s1
InChIKeyOTCJRUMMBHXDRS-OSAQELSMSA-N
MW234.34 g/mol
LogP3.16
Rot. Bonds2

About (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde

(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde (PubChem CID 162908835) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
PubChem CID162908835
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@]2(C)C(=O)CC=C(C=O)[C@@H]2C1
InChIInChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,9-11,13H,5-8H2,1-3H3/t11-,13+,15-/m1/s1
InChIKeyOTCJRUMMBHXDRS-OSAQELSMSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cis-(2S,5S)-2-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohexan-1-one
CID 130926086
(4R,7S,10R)-4,10-dimethyl-7-propan-2-ylcyclodecene-1-carbaldehyde
CID 91581522
1-methoxy-4-[2-(4-methoxyphenyl)-1-methyl-4-propan-2-ylcyclohexyl]benzene
CID 167011620
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde
CID 1201529
1-hydroxy-4-propan-2-ylcyclohexane-1-carbaldehyde
CID 130035277
3-(1-methyl-4-propan-2-ylcyclohexyl)propanal
CID 87383202
2,3-dibromo-2-methyl-5-propan-2-ylcyclohexan-1-one
CID 131845770
1-methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 15579949
(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
CID 10638244
(1S,2R,5R,7S,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
CID 165367123
(3S,4aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 162873957

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde (CID 162908835) is (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde is CC(C)[C@@H]1CC[C@@]2(C)C(=O)CC=C(C=O)[C@@H]2C1.
What is the InChIKey of (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is OTCJRUMMBHXDRS-OSAQELSMSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,9-11,13H,5-8H2,1-3H3/t11-,13+,15-/m1/s1.
What are the key properties of (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 162908835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).